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Name | CHEMBL3922805 |
---|---|
Molecular formula | C69H111N23O17S2 |
IUPAC name | (2S)-2-[[1-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-3-amino-1-oxopropan-2-yl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide |
Molecular weight | 1598.91 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 20 |
XlogP | -4.8 |
Synonyms | N/A |
Inchi Key | BEHKMEVIACBAKF-XKZXYUEVSA-N |
Inchi ID | InChI=1S/C69H111N23O17S2/c1-38(2)24-48(65(105)84-46(60(72)100)16-23-110-9)85-66(106)50(26-43-29-73-36-78-43)82-56(97)31-77-69(109)59(39(3)4)89-61(101)40(5)80-64(104)49(25-42-28-75-45-13-11-10-12-44(42)45)86-63(103)47(14-15-54(71)95)81-51(27-70)67(107)88-58(99)33-92-21-19-91(20-22-92)18-17-74-55(96)30-76-62(102)53(35-111-37-79-41(6)94)87-68(108)52(34-93)83-57(98)32-90(7)8/h10-13,28-29,36,38-40,46-53,59,75,81,93H,14-27,30-35,37,70H2,1-9H3,(H2,71,95)(H2,72,100)(H,73,78)(H,74,96)(H,76,102)(H,77,109)(H,79,94)(H,80,104)(H,82,97)(H,83,98)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,89,101)(H,88,99,107)/t40-,46-,47-,48-,49-,50-,51?,52-,53-,59-/m0/s1 |
PubChem CID | 134139200 |
ChEMBL | CHEMBL3922805 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
548129 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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